2-(4-chloro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 17816
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1(cc(cn1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(cn1)Cl
• InChI: InChI=1S/C5H5ClN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
• InChIKey: KPXIVTIAZUNIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-chloropyrazol-1-yl)acetic acid
• Synonyms: (4-Chloro-pyrazol-1-yl)-acetic acid; (4-chloro-1H-pyrazol-1-yl)acetic acid; 2-(4-chloro-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 32089-46-6
• MDL Number: MFCD00036053
• PubChem SID: 160981123
• PubChem CID: 6485340

CALCULATED PROPERTIES

• Acid pKa: 2.8537676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1247902
• LogD (pH = 7.4): -3.0078318
• Log P: 0.37926215
• Molar Refractivity: 45.8508 cm^3
• Polarizability: 13.425203 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%